4-methyl-2-(4-nitrophenyl)benzaldehyde

C14H11NO3 — CID 44586779

IUPAC4-methyl-2-(4-nitrophenyl)benzaldehyde
SMILESCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-9H,1H3
InChIKeyCVXOVGYZDQEVGF-UHFFFAOYSA-N
MW241.25 g/mol
LogP3.38
Rot. Bonds3

About 4-methyl-2-(4-nitrophenyl)benzaldehyde

4-methyl-2-(4-nitrophenyl)benzaldehyde (PubChem CID 44586779) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)benzaldehyde
PubChem CID44586779
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name4-methyl-2-(4-nitrophenyl)benzaldehyde
SMILESCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-9H,1H3
InChIKeyCVXOVGYZDQEVGF-UHFFFAOYSA-N
XLogP3.38
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)benzaldehyde (CID 44586779) is 4-methyl-2-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)benzaldehyde is Cc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)benzaldehyde?
The InChIKey is CVXOVGYZDQEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)15(17)18/h2-9H,1H3.
What are the key properties of 4-methyl-2-(4-nitrophenyl)benzaldehyde?
4-methyl-2-(4-nitrophenyl)benzaldehyde has a molecular weight of 241.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 44586779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).